Atomic orbitals sulfur fluorides

On Role of the 3d Atomic Orbital in the Chemical Bonding of Sulfur Fluorides... 

In the present study, we directly estimate how each sulfur atomic orbital contributes to the chemical bonding in various fluorides. We have already... 

In order to figure out the nature of their bonding, we performed the calculation for the sulfur fluorides, SF2, SF4, SF5 and S2F2. The molecular structures which were taken from Ref. 9 are shown in Fig 1. We took the symmetry of these molecules as C2v for SF2 and SF4, Ofi for SF5 and Cg for S2F2. The number of sample points used in the numerical integration was taken up to 500 per atoms for each calculation. Self-consistency within 0.0005 electrons was obtained for the final orbital populations. A well potential with width of 7.0 and depth of 0.5 was added. 

F nmr spectra have been reported for tetrafluoro-l,3-dithietane in solution with nematic liquid crystals D2h symmetry is imputed. " Theoretical calculations of the transition energies and intensities of three different tetraalkyl-1,3-dithietanes indicate a need for the inclusion of d orbitals. Theoretical calculations also have been made on a dimer of 1,3-dithietane. The UV spectrum of 2,2,4,4-tetrachloro-1,3-dithietane has been interpreted with the aid of molecular orbital calculations, interaction between the two sulfur atoms is suggested. The photoelectron spectra of tetrafluoro and tetrachloro-l,3-dithietane and 1,3-dithietane itself have been reported. The negative-ion mass spectrum of tetra-fluoro-1,3-dithietane has a base peak corresponding to fluoride ion the base peak of tetra(trifluoromethyl)-l,3-dithietane corresponds to the anion of hexafluoro-thioacetone. The oxidation potential of 1,3-dithietane does not show any unusual transannular interactions in the cation radical. ... 

---